This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Drug delivery technology is a vital ingredient of medicine in order to achieve the desired therapeutic effects. Typically this issue is scrutinized in connection with the pharmaceutics research determining drug dosage, formulation and administrative route. Currently, many of small molecule drugs are not utilized to their full therapeutic potential due to poor aqueous solubility or inadequate delivery properties. Anti-cancer agents such as vinblastine, doxorubicin and taxol may be cited as good examples of such cases. To overcome these shortcomings, we propose the chemo-mechanical property modeling of a transformational device for a nanodiamond-mediated localized delivery of a model chemotherapeutic, Doxorubicin hydrochloride (Dox). Of particular interest is the prediction of the unknown structure and surface properties of nanodiamonds funtionalized with carboxyl and carbonated molecules for drug adsorption. The configuration of the functionalized nanodiamonds will be first predicted by first-principles calculations. Then a molecular level MC simulation is performed to predict the self-assembly process and aggregate configuration of the NDs and the drug (ie. Dox). The dissociation of the drugs from the nanodiamonds and the subsequent diffusion through the paralyne will be modeled by MD simulations. Continuum scale diffusion parameters can be extracted from the molecular level simulations to perform more macroscopic-scale simulation of diffusion of drugs originating from the device to a target area. A number of material parameters will be studied to understand their effect on the drug loading and drug release rate. They include the size distribution of the NDs, the density of the functionalized groups on the ND surface, the pH of the solvent, initial density of the drugs, etc. The outcome of this research will enable us to understand the structure and surface properties of NDs and their role in drug delivery.